6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,4-d]pyridazine

C24H22F3N3O2 — CID 10005269

IUPAC6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(OC(F)(F)F)cc4)c3c2C)cc1
InChIInChI=1S/C24H22F3N3O2/c1-5-31-19-12-8-18(9-13-19)30-15(3)21-14(2)28-29-23(22(21)16(30)4)17-6-10-20(11-7-17)32-24(25,26)27/h6-13H,5H2,1-4H3
InChIKeyZGSPTBBLXWOPHE-UHFFFAOYSA-N
MW441.45 g/mol
LogP6.31
Rot. Bonds5

About 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,4-d]pyridazine

6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,4-d]pyridazine (PubChem CID 10005269) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,4-d]pyridazine.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,4-d]pyridazine
PubChem CID10005269
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC Name6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(OC(F)(F)F)cc4)c3c2C)cc1
InChIInChI=1S/C24H22F3N3O2/c1-5-31-19-12-8-18(9-13-19)30-15(3)21-14(2)28-29-23(22(21)16(30)4)17-6-10-20(11-7-17)32-24(25,26)27/h6-13H,5H2,1-4H3
InChIKeyZGSPTBBLXWOPHE-UHFFFAOYSA-N
XLogP6.31
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,4-d]pyridazine?
The IUPAC name of 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,4-d]pyridazine (CID 10005269) is 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,4-d]pyridazine.
What is the SMILES notation for 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,4-d]pyridazine?
The canonical SMILES for 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,4-d]pyridazine is CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(OC(F)(F)F)cc4)c3c2C)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,4-d]pyridazine?
The InChIKey is ZGSPTBBLXWOPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c1-5-31-19-12-8-18(9-13-19)30-15(3)21-14(2)28-29-23(22(21)16(30)4)17-6-10-20(11-7-17)32-24(25,26)27/h6-13H,5H2,1-4H3.
What are the key properties of 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,4-d]pyridazine?
6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,4-d]pyridazine has a molecular weight of 441.45 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,4-d]pyridazine is sourced from PubChem (CID 10005269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).